2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid

C8H8N2O3 — CID 70384633

IUPAC2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid
SMILESO=C(O)N1C(=O)NC2CC=CC=C21
InChIInChI=1S/C8H8N2O3/c11-7-9-5-3-1-2-4-6(5)10(7)8(12)13/h1-2,4-5H,3H2,(H,9,11)(H,12,13)
InChIKeyCAXCFNAIEBLZOX-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.90
Rot. Bonds

About 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid

2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid (PubChem CID 70384633) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid
PubChem CID70384633
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid
SMILESO=C(O)N1C(=O)NC2CC=CC=C21
InChIInChI=1S/C8H8N2O3/c11-7-9-5-3-1-2-4-6(5)10(7)8(12)13/h1-2,4-5H,3H2,(H,9,11)(H,12,13)
InChIKeyCAXCFNAIEBLZOX-UHFFFAOYSA-N
XLogP0.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid?
The IUPAC name of 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid (CID 70384633) is 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid.
What is the SMILES notation for 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid?
The canonical SMILES for 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid is O=C(O)N1C(=O)NC2CC=CC=C21.
What is the InChIKey of 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid?
The InChIKey is CAXCFNAIEBLZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-7-9-5-3-1-2-4-6(5)10(7)8(12)13/h1-2,4-5H,3H2,(H,9,11)(H,12,13).
What are the key properties of 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid?
2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3a,4-dihydro-3H-benzimidazole-1-carboxylic acid is sourced from PubChem (CID 70384633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).